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1228182-43-1 molecular structure
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5-(2H3)methoxy-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

ChemBase ID: 157440
Molecular Formular: C12H9NO6
Molecular Mass: 263.20296
Monoisotopic Mass: 263.04298701
SMILES and InChIs

SMILES:
COn1cc(c(=O)c2c1cc1c(c2)OCO1)C(=O)O
Canonical SMILES:
COn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2
InChI:
InChI=1S/C12H9NO6/c1-17-13-4-7(12(15)16)11(14)6-2-9-10(3-8(6)13)19-5-18-9/h2-4H,5H2,1H3,(H,15,16)
InChIKey:
ABQYZRZVRIPTPI-UHFFFAOYSA-N

Cite this record

CBID:157440 http://www.chembase.cn/molecule-157440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2H3)methoxy-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
IUPAC Traditional name
5-(2H3)methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
Synonyms
5,8-Dihydro-5-methoxy-d3-8-oxo-1,3-dioxolo[4,5-g]quinoline-7-carboxylic acid
Miloxacin-d3
5,8-二氢-5-甲氧基-d3-8-氧代-1,3-二氧并[4,5-g]喹啉-7-羧酸
米洛沙星-d3
CAS Number
1228182-43-1
MDL Number
MFCD16652560
PubChem SID
162251577
PubChem CID
71312492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32549 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.32276  H Acceptors
H Donor LogD (pH = 5.5) 0.74900514 
LogD (pH = 7.4) -0.9183523  Log P 1.1474419 
Molar Refractivity 71.9409 cm3 Polarizability 23.603678 Å3
Polar Surface Area 85.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
63-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H361 expand Show data source
GHS Precautionary statements
P261-P281-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C12D3H6NO6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32549 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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